PubChemLite - Tenofovir diphosphate (C9H16N5O10P3)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C9H16N5O10P3/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1

InChIKey

IACQCQDWSIQSRP-ZCFIWIBFSA-N

Compound name

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	448.01830	191.2
[M+Na]+	470.00024	193.4
[M-H]-	446.00374	182.9
[M+NH4]+	465.04484	194.3
[M+K]+	485.97418	196.6
[M+H-H2O]+	430.00828	177.1
[M+HCOO]-	492.00922	216.5
[M+CH3COO]-	506.02487	221.3
[M+Na-2H]-	467.98569	195.3
[M]+	447.01047	195.0
[M]-	447.01157	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.01830

191.2

[M+Na]+

470.00024

193.4

[M-H]-

446.00374

182.9

[M+NH4]+

465.04484

194.3

[M+K]+

485.97418

196.6

[M+H-H2O]+

430.00828

177.1

[M+HCOO]-

492.00922

216.5

[M+CH3COO]-

506.02487

221.3

[M+Na-2H]-

467.98569

195.3

[M]+

447.01047

195.0

[M]-

447.01157

195.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tenofovir diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe